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{
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"results": [
{
"id": "mp-26481",
"created_at": "2022-09-04T14:40:14.930941Z",
"structure_string": "Li6 Cr2 P4 O16\n1.0\n8.727716 0.000000 0.000000\n0.000000 4.907884 0.000000\n0.000000 0.501594 6.450894\nLi Cr P O\n6 2 4 16\ndirect\n0.859775 0.016173 0.307396 Li\n0.140225 0.983827 0.692604 Li\n0.640225 0.516173 0.807396 Li\n0.500000 0.000000 0.000000 Li\n0.359775 0.483827 0.192604 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.318913 0.471761 0.723041 P\n0.681087 0.528239 0.276959 P\n0.818913 0.028239 0.776959 P\n0.181087 0.971761 0.223041 P\n0.402794 0.345603 0.911897 O\n0.359137 0.931574 0.251473 O\n0.640863 0.068426 0.748527 O\n0.902794 0.154397 0.588103 O\n0.643365 0.215464 0.309201 O\n0.865447 0.171390 0.975532 O\n0.356635 0.784536 0.690799 O\n0.365447 0.328610 0.524468 O\n0.143365 0.284536 0.190799 O\n0.140863 0.431574 0.751473 O\n0.859137 0.568426 0.248527 O\n0.597206 0.654397 0.088103 O\n0.634553 0.671390 0.475532 O\n0.856635 0.715464 0.809201 O\n0.134553 0.828610 0.024468 O\n0.097206 0.845603 0.411897 O\n",
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"Cr",
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],
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"formula_full": "Li6 Cr2 P4 O16",
"formula_reduced": "Li3Cr(PO4)2",
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"updated_at": "2021-11-28T01:34:50.586000Z",
"spacegroup": 14
},
{
"id": "mp-771713",
"created_at": "2022-09-04T14:48:24.432625Z",
"structure_string": "Cr4 W6 O24\n1.0\n8.541263 -4.570205 0.000000\n8.541263 4.570205 0.000000\n6.095867 0.000000 7.528635\nCr W O\n4 6 24\ndirect\n0.140512 0.140512 0.140512 Cr\n0.353220 0.353220 0.353220 Cr\n0.646780 0.646780 0.646780 Cr\n0.859488 0.859488 0.859488 Cr\n0.968675 0.250282 0.534512 W\n0.465488 0.031325 0.749718 W\n0.749718 0.465488 0.031325 W\n0.250282 0.534512 0.968675 W\n0.534512 0.968675 0.250282 W\n0.031325 0.749718 0.465488 W\n0.006280 0.196874 0.362216 O\n0.884389 0.093449 0.746783 O\n0.906551 0.253217 0.115611 O\n0.637784 0.993720 0.803126 O\n0.809901 0.474434 0.518770 O\n0.510584 0.181540 0.223039 O\n0.481230 0.190099 0.525566 O\n0.776961 0.489416 0.818460 O\n0.803126 0.637784 0.993720 O\n0.253217 0.115611 0.906551 O\n0.818460 0.776961 0.489416 O\n0.525566 0.481230 0.190099 O\n0.474434 0.518770 0.809901 O\n0.181540 0.223039 0.510584 O\n0.746783 0.884389 0.093449 O\n0.196874 0.362216 0.006280 O\n0.223039 0.510584 0.181540 O\n0.518770 0.809901 0.474434 O\n0.489416 0.818460 0.776961 O\n0.190099 0.525566 0.481230 O\n0.362216 0.006280 0.196874 O\n0.093449 0.746783 0.884389 O\n0.115611 0.906551 0.253217 O\n0.993720 0.803126 0.637784 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Cr",
"W",
"O"
],
"chemical_system": "Cr-O-W",
"density": 4.788696889192373,
"density_atomic": 0.05784620910462591,
"volume": 587.7653959744279,
"volume_molar": 10.410605730632769,
"formula_full": "Cr4 W6 O24",
"formula_reduced": "Cr2(WO4)3",
"formula_anonymous": "A2B3C12",
"energy": -308.89663736,
"energy_per_atom": -9.085195216470588,
"energy_above_hull": null,
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"energy_uncorrected": -257.78463736,
"band_gap": 2.6717,
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"updated_at": "2021-11-28T01:39:38.452000Z",
"spacegroup": 148
},
{
"id": "mp-1193546",
"created_at": "2022-09-04T14:47:40.646880Z",
"structure_string": "Rb4 Pt2 C8 N8 Cl4\n1.0\n7.108341 0.000000 0.000000\n-2.872135 -9.162025 0.000000\n-2.441393 0.595750 -9.658094\nRb Pt C N Cl\n4 2 8 8 4\ndirect\n0.126983 0.824170 0.431711 Rb\n0.873017 0.175830 0.568289 Rb\n0.288325 0.655941 0.951901 Rb\n0.711675 0.344059 0.048099 Rb\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.935686 0.073855 0.166585 C\n0.064314 0.926145 0.833415 C\n0.851315 0.795118 0.038502 C\n0.148685 0.204882 0.961498 C\n0.708442 0.498740 0.678202 C\n0.291558 0.501260 0.321798 C\n0.603383 0.719514 0.493664 C\n0.396617 0.280486 0.506336 C\n0.894740 0.115918 0.261810 N\n0.105260 0.884082 0.738190 N\n0.761614 0.677382 0.061453 N\n0.238386 0.322618 0.938547 N\n0.828239 0.490443 0.779393 N\n0.171761 0.509557 0.220607 N\n0.656091 0.846392 0.486258 N\n0.343909 0.153608 0.513742 N\n0.688742 0.021042 0.861107 Cl\n0.311258 0.978958 0.138893 Cl\n0.735719 0.471950 0.379474 Cl\n0.264281 0.528050 0.620526 Cl\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Rb",
"Pt",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-Pt-Rb",
"density": 2.8564153021691125,
"density_atomic": 0.04133540469862274,
"volume": 629.0007365251778,
"volume_molar": 14.568965282685745,
"formula_full": "Rb4 Pt2 C8 N8 Cl4",
"formula_reduced": "Rb2PtC4(N2Cl)2",
"formula_anonymous": "AB2C2D4E4",
"energy": -175.41407827,
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"total_magnetization": 5.12e-05,
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"updated_at": "2021-11-28T01:38:10.003000Z",
"spacegroup": 2
},
{
"id": "mp-1204541",
"created_at": "2022-09-04T14:45:23.736232Z",
"structure_string": "Co4 P4 H32 C12 N12 O28\n1.0\n0.000000 -7.489451 0.000000\n-8.746748 0.000000 1.848902\n-0.122241 0.000000 -15.644806\nCo P H C N O\n4 4 32 12 12 28\ndirect\n0.973442 0.288101 0.605055 Co\n0.526558 0.788101 0.105055 Co\n0.026558 0.711899 0.394945 Co\n0.473442 0.211899 0.894945 Co\n0.622566 0.367953 0.734407 P\n0.877434 0.867953 0.234407 P\n0.377434 0.632047 0.265593 P\n0.122566 0.132047 0.765593 P\n0.557243 0.504065 0.786339 H\n0.942757 0.004065 0.286339 H\n0.442757 0.495935 0.213661 H\n0.057243 0.995935 0.713661 H\n0.353767 0.288220 0.681531 H\n0.146233 0.788220 0.181531 H\n0.646233 0.711780 0.318469 H\n0.853767 0.211780 0.818469 H\n0.627363 0.770230 0.526183 H\n0.872637 0.270230 0.026183 H\n0.372637 0.229770 0.473817 H\n0.127363 0.729770 0.973817 H\n0.421996 0.674078 0.527138 H\n0.078004 0.174078 0.027138 H\n0.578004 0.325922 0.472862 H\n0.921996 0.825922 0.972862 H\n0.685626 0.970061 0.643486 H\n0.814374 0.470061 0.143486 H\n0.314374 0.029939 0.356514 H\n0.185626 0.529939 0.856514 H\n0.569794 0.979179 0.740241 H\n0.930206 0.479179 0.240241 H\n0.430206 0.020821 0.259759 H\n0.069794 0.520821 0.759759 H\n0.334191 0.819921 0.748750 H\n0.165809 0.319921 0.248750 H\n0.665809 0.180079 0.251250 H\n0.834191 0.680079 0.751250 H\n0.284324 0.667553 0.662186 H\n0.215676 0.167553 0.162186 H\n0.715676 0.332447 0.337814 H\n0.784324 0.832447 0.837814 H\n0.086249 0.024537 0.479371 C\n0.413751 0.524537 0.979371 C\n0.913751 0.975463 0.520629 C\n0.586249 0.475463 0.020629 C\n0.074714 0.542032 0.529811 C\n0.425286 0.042032 0.029811 C\n0.925286 0.457968 0.470189 C\n0.574714 0.957968 0.970189 C\n0.497698 0.802819 0.643166 C\n0.002302 0.302819 0.143166 C\n0.502302 0.197181 0.356834 C\n0.997698 0.697181 0.856834 C\n0.525922 0.732454 0.560433 N\n0.974078 0.232454 0.060433 N\n0.474078 0.267546 0.439567 N\n0.025922 0.767546 0.939567 N\n0.606987 0.915200 0.681686 N\n0.893013 0.415200 0.181686 N\n0.393013 0.084800 0.318314 N\n0.106987 0.584800 0.818314 N\n0.365834 0.755925 0.689587 N\n0.134166 0.255925 0.189587 N\n0.634166 0.244075 0.310413 N\n0.865834 0.744075 0.810413 N\n0.475833 0.316203 0.661727 O\n0.024167 0.816203 0.161727 O\n0.524167 0.683797 0.338273 O\n0.975833 0.183797 0.838273 O\n0.645917 0.250981 0.793659 O\n0.854083 0.750981 0.293659 O\n0.354083 0.749019 0.206341 O\n0.145917 0.249019 0.706341 O\n0.791641 0.408202 0.690617 O\n0.708359 0.908202 0.190617 O\n0.208359 0.591798 0.309383 O\n0.291641 0.091798 0.809383 O\n0.146689 0.156404 0.510543 O\n0.353311 0.656404 0.010543 O\n0.853311 0.843596 0.489457 O\n0.646689 0.343596 0.989457 O\n0.154115 0.929522 0.416490 O\n0.345885 0.429522 0.916490 O\n0.845885 0.070478 0.583510 O\n0.654115 0.570478 0.083510 O\n0.109965 0.495979 0.599781 O\n0.390035 0.995979 0.099781 O\n0.890035 0.504021 0.400219 O\n0.609965 0.004021 0.900219 O\n0.151835 0.651885 0.504732 O\n0.348165 0.151885 0.004732 O\n0.848165 0.348115 0.495268 O\n0.651835 0.848115 0.995268 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-P",
"density": 1.8635710448454874,
"density_atomic": 0.08961987688746677,
"volume": 1026.5579823940384,
"volume_molar": 6.719648552476632,
"formula_full": "Co4 P4 H32 C12 N12 O28",
"formula_reduced": "CoPH8C3N3O7",
"formula_anonymous": "ABC3D3E7F8",
"energy": -612.73795401,
"energy_per_atom": -6.660195152282609,
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"updated_at": "2021-11-28T01:37:05.999000Z",
"spacegroup": 14
},
{
"id": "mp-1198160",
"created_at": "2022-09-04T14:39:22.743584Z",
"structure_string": "Rb8 Li4 Fe4 Mo12 O48\n1.0\n5.950894 0.000000 0.000000\n0.000000 8.682382 0.000000\n0.000000 0.000000 25.016200\nRb Li Fe Mo O\n8 4 4 12 48\ndirect\n0.750000 0.876058 0.210448 Rb\n0.750000 0.623942 0.710448 Rb\n0.250000 0.123942 0.789552 Rb\n0.250000 0.376058 0.289552 Rb\n0.750000 0.451374 0.918849 Rb\n0.750000 0.048626 0.418849 Rb\n0.250000 0.548626 0.081151 Rb\n0.250000 0.951374 0.581151 Rb\n0.250000 0.686009 0.207758 Li\n0.250000 0.813991 0.707758 Li\n0.750000 0.313991 0.792242 Li\n0.750000 0.186009 0.292242 Li\n0.750000 0.198524 0.058825 Fe\n0.750000 0.301476 0.558825 Fe\n0.250000 0.801476 0.941175 Fe\n0.250000 0.698524 0.441175 Fe\n0.250000 0.201325 0.979929 Mo\n0.250000 0.298675 0.479929 Mo\n0.750000 0.798675 0.020071 Mo\n0.750000 0.701325 0.520071 Mo\n0.750000 0.438654 0.177763 Mo\n0.750000 0.061346 0.677763 Mo\n0.250000 0.561346 0.822237 Mo\n0.250000 0.938654 0.322237 Mo\n0.250000 0.061917 0.139112 Mo\n0.250000 0.438083 0.639112 Mo\n0.750000 0.938083 0.860888 Mo\n0.750000 0.561917 0.360888 Mo\n0.250000 0.248096 0.911905 O\n0.250000 0.251904 0.411905 O\n0.750000 0.751904 0.088095 O\n0.750000 0.748096 0.588095 O\n0.250000 0.996272 0.987840 O\n0.250000 0.503728 0.487840 O\n0.750000 0.003728 0.012160 O\n0.750000 0.496272 0.512160 O\n0.997506 0.287721 0.009706 O\n0.502494 0.212279 0.509706 O\n0.497506 0.712279 0.990294 O\n0.002494 0.787721 0.490294 O\n0.002494 0.712279 0.990294 O\n0.497506 0.787721 0.490294 O\n0.502494 0.287721 0.009706 O\n0.997506 0.212279 0.509706 O\n0.750000 0.275962 0.220829 O\n0.750000 0.224038 0.720829 O\n0.250000 0.724038 0.779171 O\n0.250000 0.775962 0.279171 O\n0.506507 0.553185 0.191355 O\n0.993493 0.946815 0.691355 O\n0.006507 0.446815 0.808645 O\n0.493493 0.053185 0.308645 O\n0.493493 0.446815 0.808645 O\n0.006507 0.053185 0.308645 O\n0.993493 0.553185 0.191355 O\n0.506507 0.946815 0.691355 O\n0.750000 0.382249 0.106708 O\n0.750000 0.117751 0.606708 O\n0.250000 0.617751 0.893292 O\n0.250000 0.882249 0.393292 O\n0.250000 0.180088 0.195773 O\n0.250000 0.319912 0.695773 O\n0.750000 0.819912 0.804227 O\n0.750000 0.680088 0.304227 O\n0.250000 0.865326 0.161113 O\n0.250000 0.634674 0.661113 O\n0.750000 0.134674 0.838887 O\n0.750000 0.365326 0.338887 O\n0.504638 0.101998 0.101648 O\n0.995362 0.398002 0.601648 O\n0.004638 0.898002 0.898352 O\n0.495362 0.601998 0.398352 O\n0.495362 0.898002 0.898352 O\n0.004638 0.601998 0.398352 O\n0.995362 0.101998 0.101648 O\n0.504638 0.398002 0.601648 O\n",
"nsites": 76,
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"elements": [
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"Li",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Li-Mo-O-Rb",
"density": 3.66675218892384,
"density_atomic": 0.05879916351699377,
"volume": 1292.5353942838822,
"volume_molar": 10.241881686394262,
"formula_full": "Rb8 Li4 Fe4 Mo12 O48",
"formula_reduced": "Rb2LiFe(MoO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -575.74681248,
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"updated_at": "2021-11-28T01:34:34.636000Z",
"spacegroup": 62
},
{
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"created_at": "2022-09-04T14:42:39.284365Z",
"structure_string": "Cs2 Zr1 Fe2 Mo6 O24\n1.0\n8.792183 0.000000 0.000000\n-1.457745 8.672637 0.000000\n-1.397117 -1.686575 8.554273\nCs Zr Fe Mo O\n2 1 2 6 24\ndirect\n0.175040 0.175339 0.178519 Cs\n0.824960 0.824661 0.821481 Cs\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.676456 0.209029 0.231318 Mo\n0.208372 0.222634 0.666783 Mo\n0.222847 0.676638 0.217969 Mo\n0.323544 0.790971 0.768682 Mo\n0.791628 0.777366 0.333217 Mo\n0.777153 0.323362 0.782031 Mo\n0.548849 0.157537 0.364891 O\n0.158685 0.360613 0.544184 O\n0.357642 0.546116 0.166169 O\n0.451151 0.842463 0.635109 O\n0.841315 0.639387 0.455816 O\n0.642358 0.453884 0.833831 O\n0.865661 0.317632 0.338034 O\n0.311988 0.331214 0.860880 O\n0.336172 0.866154 0.320208 O\n0.134339 0.682368 0.661966 O\n0.688012 0.668786 0.139120 O\n0.663828 0.133846 0.679792 O\n0.702447 0.040229 0.113239 O\n0.038329 0.104051 0.691638 O\n0.108031 0.700923 0.047355 O\n0.297553 0.959771 0.886761 O\n0.961671 0.895949 0.308362 O\n0.891969 0.299077 0.952645 O\n0.572748 0.326480 0.112595 O\n0.330417 0.108992 0.569208 O\n0.105484 0.574440 0.334371 O\n0.427252 0.673520 0.887405 O\n0.669583 0.891008 0.430792 O\n0.894516 0.425560 0.665629 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
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"Zr",
"Fe",
"Mo",
"O"
],
"chemical_system": "Cs-Fe-Mo-O-Zr",
"density": 3.636242978826799,
"density_atomic": 0.053658317421937364,
"volume": 652.2753914324343,
"volume_molar": 11.223126347114906,
"formula_full": "Cs2 Zr1 Fe2 Mo6 O24",
"formula_reduced": "Cs2ZrFe2(MoO4)6",
"formula_anonymous": "AB2C2D6E24",
"energy": -286.74511619,
"energy_per_atom": -8.192717605428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.53311619,
"band_gap": 2.6723,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9992752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.838000Z",
"spacegroup": 2
},
{
"id": "mp-1199327",
"created_at": "2022-09-04T14:43:21.806729Z",
"structure_string": "V4 Te4 H44 N8 O32\n1.0\n7.483186 0.000000 0.000000\n0.000000 17.117634 0.000000\n-3.834132 0.000000 6.586331\nV Te H N O\n4 4 44 8 32\ndirect\n0.050846 0.103438 0.102363 V\n0.050846 0.396562 0.602363 V\n0.949154 0.896562 0.897637 V\n0.949154 0.603438 0.397637 V\n0.627590 0.017816 0.895726 Te\n0.627590 0.482184 0.395726 Te\n0.372410 0.982184 0.104274 Te\n0.372410 0.517816 0.604274 Te\n0.380837 0.050434 0.527785 H\n0.380837 0.449566 0.027785 H\n0.619163 0.949566 0.472215 H\n0.619163 0.550434 0.972215 H\n0.724459 0.191637 0.719015 H\n0.724459 0.308363 0.219015 H\n0.275541 0.808363 0.280985 H\n0.275541 0.691637 0.780985 H\n0.823384 0.265741 0.675652 H\n0.823384 0.234259 0.175652 H\n0.176616 0.734259 0.324348 H\n0.176616 0.765741 0.824348 H\n0.472878 0.233630 0.892426 H\n0.472878 0.266370 0.392426 H\n0.527122 0.766370 0.107574 H\n0.527122 0.733630 0.607574 H\n0.251333 0.255131 0.667194 H\n0.251333 0.244869 0.167194 H\n0.748667 0.744869 0.332806 H\n0.748667 0.755131 0.832806 H\n0.245659 0.197254 0.850472 H\n0.245659 0.302746 0.350472 H\n0.754341 0.802746 0.149528 H\n0.754341 0.697254 0.649528 H\n0.350640 0.162080 0.716315 H\n0.350640 0.337920 0.216315 H\n0.649360 0.837920 0.283685 H\n0.649360 0.662080 0.783685 H\n0.821663 0.136150 0.547019 H\n0.821663 0.363850 0.047019 H\n0.178337 0.863850 0.452981 H\n0.178337 0.636150 0.952981 H\n0.785155 0.047105 0.434347 H\n0.785155 0.452895 0.934347 H\n0.214845 0.952895 0.565653 H\n0.214845 0.547105 0.065653 H\n0.990347 0.060796 0.669402 H\n0.990347 0.439204 0.169402 H\n0.009653 0.939204 0.330598 H\n0.009653 0.560796 0.830598 H\n0.974425 0.106130 0.455765 H\n0.974425 0.393870 0.955765 H\n0.025575 0.893870 0.544235 H\n0.025575 0.606130 0.044235 H\n0.329843 0.212300 0.779819 N\n0.329843 0.287700 0.279819 N\n0.670157 0.787700 0.220181 N\n0.670157 0.712300 0.720181 N\n0.894156 0.087663 0.527398 N\n0.894156 0.412337 0.027398 N\n0.105844 0.912337 0.472602 N\n0.105844 0.587663 0.972602 N\n0.903044 0.994168 0.112490 O\n0.903044 0.505832 0.612490 O\n0.096956 0.005832 0.887510 O\n0.096956 0.494168 0.387510 O\n0.688082 0.952311 0.724552 O\n0.688082 0.547689 0.224552 O\n0.311918 0.047689 0.275448 O\n0.311918 0.452311 0.775448 O\n0.524402 0.069760 0.062677 O\n0.524402 0.430240 0.562677 O\n0.475598 0.930240 0.937323 O\n0.475598 0.569760 0.437323 O\n0.368056 0.051230 0.652797 O\n0.368056 0.448770 0.152797 O\n0.631944 0.948770 0.347203 O\n0.631944 0.551230 0.847203 O\n0.133885 0.171165 0.997619 O\n0.133885 0.328835 0.497619 O\n0.866115 0.828835 0.002381 O\n0.866115 0.671165 0.502381 O\n0.761412 0.111875 0.879005 O\n0.761412 0.388125 0.379005 O\n0.238588 0.888125 0.120995 O\n0.238588 0.611875 0.620995 O\n0.042474 0.151602 0.289973 O\n0.042474 0.348398 0.789973 O\n0.957526 0.848398 0.710027 O\n0.957526 0.651602 0.210027 O\n0.716123 0.225160 0.608336 O\n0.716123 0.274840 0.108336 O\n0.283877 0.774840 0.391664 O\n0.283877 0.725160 0.891664 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"V",
"Te",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Te-V",
"density": 2.7211722885866525,
"density_atomic": 0.10904706934355693,
"volume": 843.6723751846142,
"volume_molar": 5.522514998570954,
"formula_full": "V4 Te4 H44 N8 O32",
"formula_reduced": "VTeH11(NO4)2",
"formula_anonymous": "ABC2D8E11",
"energy": -534.48169724,
"energy_per_atom": -5.809583665652174,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -502.8096972400001,
"band_gap": 2.6724,
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"total_magnetization": 0.0625186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.890000Z",
"spacegroup": 14
}
]
}